[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C26H26FN5O — CID 58235206

IUPAC[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)ccnc1C
InChIInChI=1S/C26H26FN5O/c1-17-19(6-9-25(28)30-17)4-7-21-18(2)29-11-10-22(21)20-5-8-23(24(27)16-20)26(33)32-14-12-31(3)13-15-32/h5-6,8-11,16H,12-15H2,1-3H3,(H2,28,30)
InChIKeyVHOOCYVVBCVCIW-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.27
Rot. Bonds2

About [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58235206) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58235206
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)ccnc1C
InChIInChI=1S/C26H26FN5O/c1-17-19(6-9-25(28)30-17)4-7-21-18(2)29-11-10-22(21)20-5-8-23(24(27)16-20)26(33)32-14-12-31(3)13-15-32/h5-6,8-11,16H,12-15H2,1-3H3,(H2,28,30)
InChIKeyVHOOCYVVBCVCIW-UHFFFAOYSA-N
XLogP3.27
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 58235206) is [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is Cc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)ccnc1C.
What is the InChIKey of [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VHOOCYVVBCVCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-17-19(6-9-25(28)30-17)4-7-21-18(2)29-11-10-22(21)20-5-8-23(24(27)16-20)26(33)32-14-12-31(3)13-15-32/h5-6,8-11,16H,12-15H2,1-3H3,(H2,28,30).
What are the key properties of [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 443.53 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-2-methyl-4-pyridinyl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58235206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).